N-[(2-chlorophenyl)methyl]-2-(3-fluorophenoxymethyl)-N-methyl-1,3-oxazole-4-carboxamide

• ChemBase编号: 601561
• 分子式: C19H16ClFN2O3
• 平均质量: 374.7933432
• 单一同位素质量: 374.08334828
• SMILES: c1(nc(oc1)COc1cc(F)ccc1)C(=O)N(Cc1c(Cl)cccc1)C
• Canonical SMILES: Fc1cccc(c1)OCc1occ(n1)C(=O)N(Cc1ccccc1Cl)C
• InChI: InChI=1S/C19H16ClFN2O3/c1-23(10-13-5-2-3-8-16(13)20)19(24)17-11-26-18(22-17)12-25-15-7-4-6-14(21)9-15/h2-9,11H,10,12H2,1H3
• InChIKey: PPTJIEYISKJKOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chlorophenyl)methyl]-2-(3-fluorophenoxymethyl)-N-methyl-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[(2-chlorophenyl)methyl]-2-(3-fluorophenoxymethyl)-N-methyl-1,3-oxazole-4-carboxamide
• 别名: N-(2-chlorobenzyl)-2-[(3-fluorophenoxy)methyl]-N-methyl-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.710168
• LogD (pH = 7.4): 3.710168
• Log P: 3.710168
• 摩尔折射率: 95.3038 cm^3
• 极化性: 36.146595 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.55
• LOG S: -4.29
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6